2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 416140
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: n1c(noc1C)CN1C(=O)CCC2(C1)CCNCC2
• Canonical SMILES: O=C1CCC2(CN1Cc1noc(n1)C)CCNCC2
• InChI: InChI=1S/C13H20N4O2/c1-10-15-11(16-19-10)8-17-9-13(3-2-12(17)18)4-6-14-7-5-13/h14H,2-9H2,1H3
• InChIKey: PLEGUMISKBXTQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.375818
• LogD (pH = 7.4): -2.590621
• Log P: -0.035978384
• Molar Refractivity: 71.0356 cm^3
• Polarizability: 26.939848 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.18
• LOG S: -2.29
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 2